Structure-based calculation of excipient effects on the viscosity of concentrated antibody solutions.

John C Shelley¹, Qing Chai², Lina Wu³, Shaghayegh Vafaei⁴, Mee Y Shelley¹, Eric Feyfant⁵, Jiangyan Feng², Mahlet A Woldeyes⁶, Volodymyr Babin¹, Jonathan D Jou⁴

¹Computational Chemistry, Schrödinger, Inc., Portland, OR, USA.

²BioTechnology Discovery Research, Eli Lilly & Co, San Diego, CA, USA.

³Formerly at Formulation Development, Eli Lilly & Co, Cambridge, MA, USA.

⁴Computational Chemistry, Schrödinger, Inc., New York, NY, USA.

⁵Computational Chemistry, Schrödinger, Inc., Cambridge, MA, USA.

⁶Bioproduct Research and Development, Eli Lilly & Co, Indianapolis, IN, USA.

PubMed PMC DOI PDF

Abstract

Computational prediction of the viscosity of therapeutic monoclonal antibodies (mAbs) at high concentration is highly desirable in the early discovery and development phases where the material needed for experimental determination is typically limited. Here, we present a unique coarse-grained (CG) simulation method that enables residue-level simulation of full-length antibodies with an elastic net…

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